N-[4-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 610850
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(Nc1ccc(OCC(=O)NCCC2=CCCCC2)cc1)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C19H26N2O3/c1-2-18(22)21-16-8-10-17(11-9-16)24-14-19(23)20-13-12-15-6-4-3-5-7-15/h6,8-11H,2-5,7,12-14H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ZKFFXGYXFAIFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(4-{2-[(2-cyclohex-1-en-1-ylethyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.574378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7238562
• LogD (pH = 7.4): 2.7238562
• Log P: 2.7238562
• 摩尔折射率: 96.0876 cm^3
• 极化性: 36.37795 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.36
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8